3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C29H31F6N5O9S — CID 160657482

About 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160657482) has the molecular formula C29H31F6N5O9S and a molecular weight of 739.65 g/mol. Its IUPAC name is 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160657482
• Molecular Formula: C29H31F6N5O9S
• Molecular Weight: 739.65 g/mol
• Exact Mass: 739.17
• IUPAC Name: 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C2=NC(=O)C3(CCN(CC(NS(=O)(=O)c4cccc(C)c4)C(=O)O)CC3)C2)cc1
• InChI: InChI=1S/C25H29N5O5S.2C2HF3O2/c1-16-3-2-4-19(13-16)36(34,35)29-21(23(31)32)15-30-11-9-25(10-12-30)14-20(28-24(25)33)17-5-7-18(8-6-17)22(26)27;2*3-2(4,5)1(6)7/h2-8,13,21,29H,9-12,14-15H2,1H3,(H3,26,27)(H,31,32);2*(H,6,7)
• InChIKey: RLFUOSGBTDBYJZ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 240.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 160657482) is 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C2=NC(=O)C3(CCN(CC(NS(=O)(=O)c4cccc(C)c4)C(=O)O)CC3)C2)cc1.

What is the InChIKey of 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RLFUOSGBTDBYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S.2C2HF3O2/c1-16-3-2-4-19(13-16)36(34,35)29-21(23(31)32)15-30-11-9-25(10-12-30)14-20(28-24(25)33)17-5-7-18(8-6-17)22(26)27;2*3-2(4,5)1(6)7/h2-8,13,21,29H,9-12,14-15H2,1H3,(H3,26,27)(H,31,32);2*(H,6,7).

What are the key properties of 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 739.65 g/mol, XLogP of 2.78, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160657482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).